Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA001183
PROPERTIES
| NPAID | NPA001183 |
|---|---|
| CLUSTER ID | 391 |
| NODE ID | 352 |
| NAME | Ergorine |
| FORMULA | C29H35N5O5 |
| MOLECULAR WEIGHT (Da) | 533.6290 |
| ACCURATE MASS (Da) | 533.2638 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Claviceps |
| ORIGIN SPECIES | purpurea |
| InChIKey | YPQYZULIFGNFIZ-ZDRNFBCMSA-N |
| InChI | InChI=1S/C29H35N5O5/c1-4-7-21-26(36)33-11-6-10-23(33)29(38)34(21)27(37)28(2,39-29)31-25(35)17-12-19-18-8-5-9-20-24(18)16(14-30-20)13-22(19)32(3)15-17/h5,8-9,12,14,17,21-23,30,38H,4,6-7,10-11,13,15H2,1-3H3,(H,31,35)/t17-,21+,22-,23+,28-,29+/m1/s1 |
| SMILES | CCC[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Perellino, N. Crespi; Malyszko, J.; Ballabio, M.; Gioia, B.; Minghetti, A. Directed Biosynthesis of Unnatural Ergot Peptide Alkaloids Journal of Natural Products 1992 55 (4) 424-427. | ||
|---|---|---|---|
| DOI | 10.1021/np50082a003 | PMID | - |
